Premium
Atomvolumina und Ladungsverteilungen in Nitridometallaten
Author(s) -
Bronger Welf,
Baranov Alexey,
Wagner Frank R.,
Kniep Rüdiger
Publication year - 2007
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200700413
Subject(s) - charge (physics) , alkali metal , chemistry , atom (system on chip) , formal charge , chemical bond , computational chemistry , physics , organic chemistry , quantum mechanics , computer science , embedded system
Abstract Atom Volumina and Charge Distributions in Nitridometalates The linear relation between the nitride volumina calculated by use of the QTAIM‐method developed by Bader and those derived from the tables of volume increments reported by Biltz does not hold for nitridometalates A a [M m N n ] (A = alkali or alkaline earth metal, M = transition metal). The clear deviation from linearity is caused by the different kinds of chemical bonds being present within the complex [M m N n ] anions on the one hand and between the complex anions and the cations on the other hand. The significant covalency of the chemical bonds within the complex [M m N n ] anions is reflected by the calculated volumina and the charge distributions between the M and N atoms using the Bader method. By comparing the oxidation numbers of the atoms forming the complex anions with their calculated charge assignments (QTAIM method) a significant charge reduction becomes evident.